Information card for entry 4003379

Structure parameters

• Formula: C402 H369.75 Mn7 N42 O72 Ti8
• Calculated formula: C402 H370 Mn7 N42 O72 Ti8
• SMILES: [Ti]12345Oc6c(cc7c(cccc7)c6Cc6c7ccccc7cc7c6O[Ti]689(OC(=O)c%10c(O6)c(Cc6c%11O[Ti]%12%13(Oc%14c(Cc%15c(O2)c(cc2ccccc%152)C(=O)O4)c2ccccc2cc%14C(=O)O%12)(Oc2c(C(=O)O%13)cc4c(cccc4)c2Cc2c4O[Ti]%12%13(Oc%14c(Cc%15c(O1)c(C(=O)O3)cc1ccccc%151)c1ccccc1cc%14C(=O)O%13)(OC(=O)c4cc1ccccc21)Oc1c(C(=O)O%12)cc2c(c1Cc1c(O9)c(C(=O)O8)cc3ccccc13)cccc2)OC(=O)c%11cc1c6cccc1)c1c(c%10)cccc1)OC7=O)C(=O)O5.[Ti]12345Oc6c(cc7c(c6Cc6c8c(cc9c6O[Ti]6%10%11(OC(=O)c%12c(O6)c(c6c(cccc6)c%12)Cc6c%12ccccc%12cc%12C(=O)O[Ti]%13%14(Oc6%12)(Oc6c(Cc%12c%15O[Ti]%16%17(Oc%18c(c%19ccccc%19cc%18C(=O)O%16)Cc%16c(O%10)c(cc%10ccccc%16%10)C(=O)O%11)(OC(=O)c%10cc%11ccccc%11c(Cc%11c(O5)c(C(=O)O1)cc1ccccc%111)c%10O%17)OC(=O)c%15cc1c%12cccc1)c1ccccc1cc6C(=O)O%13)Oc1c(c5c(cccc5)cc1C(=O)O%14)Cc1c5c(cccc5)cc(c1O3)C(=O)O2)OC9=O)cccc8)cccc7)C(=O)O4.[Mn]123([NH2][C@H]4[C@H]([NH2]2)CCCC4)([NH2][C@H]2[C@H]([NH2]1)CCCC2)[NH2][C@@H]1CCCC[C@H]1[NH2]3.[Mn]123([NH2][C@H]4[C@H]([NH2]1)CCCC4)([NH2][C@H]1[C@H]([NH2]3)CCCC1)[NH2][C@@H]1CCCC[C@H]1[NH2]2.[Mn]123([NH2][C@@H]4CCCC[C@H]4[NH2]1)([NH2][C@H]1[C@H]([NH2]2)CCCC1)[NH2][C@H]1[C@H]([NH2]3)CCCC1.[Mn]123([NH2][C@H]4CCCC[C@@H]4[NH2]2)([NH2][C@@H]2[C@@H]([NH2]1)CCCC2)[NH2][C@H]1CCCC[C@@H]1[NH2]3.[Mn]123([NH2][C@H]4CCCC[C@@H]4[NH2]2)([NH2][C@@H]2[C@@H]([NH2]1)CCCC2)[NH2][C@@H]1[C@@H]([NH2]3)CCCC1.[Mn]123([NH2][C@@H]4CCCC[C@H]4[NH2]2)([NH2][C@@H]2CCCC[C@H]2[NH2]1)[NH2][C@@H]1CCCC[C@H]1[NH2]3.[Mn]123([NH2][C@H]4CCCC[C@@H]4[NH2]3)([NH2][C@H]3CCCC[C@@H]3[NH2]1)[NH2][C@@H]1[C@@H]([NH2]2)CCCC1
• Title of publication: Optical Resolution of the Water-Soluble Ti4(embonate)6 Cages for Enantioselective Recognition of Chiral Drugs
• Authors of publication: He, Yan-Ping; Yuan, Lv-Bing; Song, Jin-Shuai; Chen, Guang-Hui; Lin, Qipu; Li, Chunsen; Zhang, Lei; Zhang, Jian
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 7769
• a: 35.6285 ± 0.0005 Å
• b: 69.9968 ± 0.001 Å
• c: 23.6539 ± 0.0003 Å
• α: 90°
• β: 100.362 ± 0.001°
• γ: 90°
• Cell volume: 58027.9 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.3469
• Weighted residual factors for all reflections included in the refinement: 0.384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No